Chemical : (1~4~,3~4~-Dimethoxy[2~3~,2~4~,2~5~,2~6~-tetrahydro-1~1~,2~1~:2~2~,3~1~-terphenyl]-2~4~,2~5~-diyl)dimethanol
Casrn : 821798-58-7 |
MolName : (1~4~,3~4~-Dimethoxy[2~3~,2~4~,2~5~,2~6~-tetrahydro-1~1~,2~1~:2~2~,3~1~-terphenyl]-2~4~,2~5~-diyl)dimethanol |
MolecularFormula : C22H26O4 |
Smiles : COc(cc1)ccc1C(CC(CO)C(CO)C1)=C1c(cc1)ccc1OC |
InChI : InChI=1S/C22H26O4/c1-25-19-7-3-15(4-8-19)21-11-17(13-23)18(14-24)12-22(21)16-5-9-20(26-2)10-6-16/h3-10,17-18,23-24H,11-14H2,1-2H3 |
InChIK : LFRCFOJVXINENX-UHFFFAOYSA-N |
CanonicalSyTyLFy : a78f27000f9b0067 |
TotalMolweight : 354.444 |
Molweight : 354.444 |
MonoisotopicMass : 354.18311 |
CLogP : 2.8322 |
CLogS : -3.178 |
H Acceptors : 4 |
H Donors : 2 |
TotalSurfaceArea : 279.7 |
Relative PSA : 0.16518 |
PolarSurfaceArea : 58.92 |
Druglikeness : -3.581 |
Mutagenic : high |
Tumorigenic : high |
Reproductive Effective : high |
Irritant : none |
Nasty Functions : |
Shape Index : 0.53846 |
Molecula Flexibility : 0.47408 |
Molecular Complexity : 0.83521 |
Fragments : 1 |
Non HAtoms : 26 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
StereoCenters : 2 |
Rotatable Bond : 6 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 12 |
Symmetricatoms : 15 |
StereoCon : unknown chirality |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
2 Click to Load Molecule - (1~4~,3~4~-Dimethoxy[2~3~,2~4~,2~5~,2~6~-tetrahydro-1~1~,2~1~:2~2~,3~1~-terphenyl]-2~4~,2~5~-diyl)dimethanol
| spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Dot Surface| Mep | Translucent | Spin | Label On| Off |
|